propan-2-yl 4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C26H29F6N3O3 — CID 11541196

IUPACpropan-2-yl 4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2ccc(C)nc2N1C(=O)OC(C)C
InChIInChI=1S/C26H29F6N3O3/c1-6-20-12-22(21-8-7-15(4)33-23(21)35(20)24(37)38-14(2)3)34(16(5)36)13-17-9-18(25(27,28)29)11-19(10-17)26(30,31)32/h7-11,14,20,22H,6,12-13H2,1-5H3
InChIKeyPHPQWAVLQLGBBW-UHFFFAOYSA-N
MW545.52 g/mol
LogP7.05
Rot. Bonds5

About propan-2-yl 4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

propan-2-yl 4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 11541196) has the molecular formula C26H29F6N3O3 and a molecular weight of 545.52 g/mol. Its IUPAC name is propan-2-yl 4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID11541196
Molecular FormulaC26H29F6N3O3
Molecular Weight545.52 g/mol
Exact Mass545.21
IUPAC Namepropan-2-yl 4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2ccc(C)nc2N1C(=O)OC(C)C
InChIInChI=1S/C26H29F6N3O3/c1-6-20-12-22(21-8-7-15(4)33-23(21)35(20)24(37)38-14(2)3)34(16(5)36)13-17-9-18(25(27,28)29)11-19(10-17)26(30,31)32/h7-11,14,20,22H,6,12-13H2,1-5H3
InChIKeyPHPQWAVLQLGBBW-UHFFFAOYSA-N
XLogP7.05
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]-2,2-difluoroacetamide
CID 155528077
propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 70689560
propan-2-yl (2S,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 70689561
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-methyl-1,2,4-oxadiazol-3-yl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 70689562
propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 70693768
propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-6-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 70695883
propan-2-yl (2R,4S)-6-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-7-methyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 70695893
2-Methyl-9-(2-phenylethyl)-4-[6-(trifluoromethyl)pyridin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567743
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-pyrrolidin-1-yl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 70681183
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-6-(methylamino)-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 70683269
propan-2-yl (2R,4S)-6-amino-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 70687507
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 70693772

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 11541196) is propan-2-yl 4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2ccc(C)nc2N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is PHPQWAVLQLGBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N3O3/c1-6-20-12-22(21-8-7-15(4)33-23(21)35(20)24(37)38-14(2)3)34(16(5)36)13-17-9-18(25(27,28)29)11-19(10-17)26(30,31)32/h7-11,14,20,22H,6,12-13H2,1-5H3.
What are the key properties of propan-2-yl 4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
propan-2-yl 4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 545.52 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2-ethyl-7-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 11541196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).